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2 Polish Journal of Chemistry

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Modelling of Molecular and Chiral Recognition by Cyclodextrins : Is It Reliable? Part 2. Molecular Dynamics Calculations in Vacuum Pertaining to the Selective Complexation of Decalins by B-Cyclodextrin

Dodziuk H., Lukin O.

Polish Journal of Chemistry

2000

Vol. 74, nr 7

997-1001

Molecular modelling is frequently used to rationalize experimental finding concerning molecular and chiral recognition by cyclodextrins, although the reliability of neither molecular mechanics nor molecular dynamics in this domain has been extensively analyzed. We have recently started a program aiming at the evaluation of computational methods applied in cyclodextrin research.

Topological "in-out" isomerism in perhydrogenated fullerenes revisited : C60H58R1R2 with two R groups "in" (R1, R2=H, Me)

Dodziuk H., Lukin O., Nowiński K.

Polish Journal of Chemistry

1999

vol. 73 nr 2

299-306

Molecular mechanics calculation (using MM+, MMX and AMBER force fields) of all constitutional and topological isomers of C60H58R1R2 with R1,R2=H, Me revealed that "in,in" isomers are always the most stable, while the corresponding "out,out" isomers have the biggest energy. Moreover, a substitution of an "in" hydrogen atom by a methyl group in the confined volume of the C60 cage doesn't change, or even lowers, the steric energy. The dependence of steric energy on the distance between the "in" hydrogen atoms (or between the carbon atoms of "in" methyl groups) reveals highly irregular behaviour, for close neighbours, reflecting differences in the energies associated withconsiderable distortions of the fullerane skeleton.